Basic information
- CAS
127598-29-2- Standard SMILES
O=[N+]([O-])c1ccc(-[n+]2ccc3ccccc3c2)c([N+](=O)[O-])c1- InChIKey
VOBRDRJWLHTGSG-UHFFFAOYSA-N- Molecular formula
- C15H10N3O4+
- Average molar mass
- 296.26 g/mol
- Monoisotopic mass
- 296.06713081
Names & identifiers
- Preferred name
- 2-(2,4-Bis(hydroxy(oxido)amino)phenyl)-2lambda(5)-isoquinoline
- IUPAC
- 2-(2,4-dinitrophenyl)isoquinolin-2-ium
Names & synonyms
2-(2,4-dinitrophenyl)isoquinolin-2-ium2-(2,4-Bis(hydroxy(oxido)amino)phenyl)-2lambda(5)-isoquinoline33107-14-1NSC 338048NSC338048MLS001241054SMR0008412172-(2,4-Dinitrophenyl)isoquinoliniumVX3W83Q3RM2-(2,4-dinitrophenyl)-2lambda5-isoquinolin-2-yliumCHEMBL1626353BDBM59079
Show more names
DTXSID80186775cid_10735291NCGC00247386-01Isoquinolinium, 2-(2,4-dinitrophenyl)-NCI60_0029762-(2,4-dinitrophenyl)-2|E?-isoquinolin-2-ylium2-(2,4-Bis(hydroxy(oxido)amino)phenyl)-2.lambda.~5~-isoquinoline127598-29-2
Database identifiers
- CAS
127598-29-2、33107-14-1- PubChem CID
- 433773
- DTXSID
DTXSID80186775- ChEMBL
CHEMBL1626353- UNII
- VX3W83Q3RM
- Nikkaji
- J469.817G
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 95.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 22
- Formal charge
- 1
- Complexity
- 433
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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